2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide

C21H20ClF4N5O2 — CID 176860204

IUPAC2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1nccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(Cl)c(F)c3OC)nc12
InChIInChI=1S/C21H20ClF4N5O2/c1-8-12(9-4-5-10(22)13(23)16(9)32-3)17(33-20(8,2)21(24,25)26)19-30-11-6-7-29-15(18(27)28)14(11)31-19/h4-8,12,17H,1-3H3,(H3,27,28)(H,30,31)/t8-,12-,17+,20+/m0/s1
InChIKeyROCXAXSMVWUKIH-HHTRBMLDSA-N
MW485.87 g/mol
LogP4.86
Rot. Bonds4

About 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide

2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide (PubChem CID 176860204) has the molecular formula C21H20ClF4N5O2 and a molecular weight of 485.87 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide
PubChem CID176860204
Molecular FormulaC21H20ClF4N5O2
Molecular Weight485.87 g/mol
Exact Mass485.12
IUPAC Name2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1nccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(Cl)c(F)c3OC)nc12
InChIInChI=1S/C21H20ClF4N5O2/c1-8-12(9-4-5-10(22)13(23)16(9)32-3)17(33-20(8,2)21(24,25)26)19-30-11-6-7-29-15(18(27)28)14(11)31-19/h4-8,12,17H,1-3H3,(H3,27,28)(H,30,31)/t8-,12-,17+,20+/m0/s1
InChIKeyROCXAXSMVWUKIH-HHTRBMLDSA-N
XLogP4.86
TPSA109.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-d]pyridazine-4-carboxamide
CID 176860220
1-[2-[(2R,3S,4S,5R)-3-(3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropan-1-amine
CID 177218335
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
CID 176860307
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
CID 176860388
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 176860181
N-[4-carbamoyl-2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-6-yl]-1,3-thiazole-2-carboxamide
CID 176860412
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 178077998
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 177218370
2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177218288
2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996253
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one
CID 176996492
4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
CID 169047039

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide?
The IUPAC name of 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide (CID 176860204) is 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide.
What is the SMILES notation for 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide?
The canonical SMILES for 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide is [H]/N=C(\N)c1nccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(Cl)c(F)c3OC)nc12.
What is the InChIKey of 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide?
The InChIKey is ROCXAXSMVWUKIH-HHTRBMLDSA-N. The full InChI is InChI=1S/C21H20ClF4N5O2/c1-8-12(9-4-5-10(22)13(23)16(9)32-3)17(33-20(8,2)21(24,25)26)19-30-11-6-7-29-15(18(27)28)14(11)31-19/h4-8,12,17H,1-3H3,(H3,27,28)(H,30,31)/t8-,12-,17+,20+/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide?
2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide has a molecular weight of 485.87 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R)-3-(4-chloro-3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridine-4-carboximidamide is sourced from PubChem (CID 176860204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).